6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C28H23F3N4O3 — CID 3838156

IUPAC6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)C2C(c3cn(-c4ccccc4)nc3-c3ccccc3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C28H23F3N4O3/c1-17-12-14-19(15-13-17)25(36)22-24(32-26(37)33-27(22,38)28(29,30)31)21-16-35(20-10-6-3-7-11-20)34-23(21)18-8-4-2-5-9-18/h2-16,22,24,38H,1H3,(H2,32,33,37)
InChIKeyWLHYSJSSHHCULO-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.95
Rot. Bonds5

About 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3838156) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3838156
Molecular FormulaC28H23F3N4O3
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC Name6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)C2C(c3cn(-c4ccccc4)nc3-c3ccccc3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C28H23F3N4O3/c1-17-12-14-19(15-13-17)25(36)22-24(32-26(37)33-27(22,38)28(29,30)31)21-16-35(20-10-6-3-7-11-20)34-23(21)18-8-4-2-5-9-18/h2-16,22,24,38H,1H3,(H2,32,33,37)
InChIKeyWLHYSJSSHHCULO-UHFFFAOYSA-N
XLogP4.95
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3838156) is 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is Cc1ccc(C(=O)C2C(c3cn(-c4ccccc4)nc3-c3ccccc3)NC(=O)NC2(O)C(F)(F)F)cc1.
What is the InChIKey of 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is WLHYSJSSHHCULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-17-12-14-19(15-13-17)25(36)22-24(32-26(37)33-27(22,38)28(29,30)31)21-16-35(20-10-6-3-7-11-20)34-23(21)18-8-4-2-5-9-18/h2-16,22,24,38H,1H3,(H2,32,33,37).
What are the key properties of 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 520.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-diphenylpyrazol-4-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3838156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).